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A growing consensus indicates that reliance upon fossil fuels not only threatens the climate patterns of the planet, but also the energy security of the United States. Given that the transportation sector accounts for a significant source of greenhouse gas emissions and is heavily influenced by foreign oil markets, the need to target the development of domestic, mobile clean energy technologies is evident. While several alternatives exist, advanced electrochemical systems, such as fuel cells and lithium-ion batteries, have been proposed for direct applications to automobiles. Some progress has been made in using battery packs to replace the internal combustion engine, as evidenced by the introduction of hybrid and all-electric vehicles such as the Chevy Volt.

In spite of these encouraging advances, electrochemical technologies continue to lag behind fossil fuels in performance and cost primarily as a result of the limitations imposed by the materials involved. Overcoming these limitations—the primary barrier to transformative breakthroughs in energy technology—requires the development of new materials.

Typically, designing new materials consists of inefficient “guess and check” approaches to optimize properties. Alternatively, computational modeling can be used to inform experimental efforts to minimize wasted resources and guide material design. The variety of important length and time scales associated with electrochemical phenomena conspires to make the modeling of electrochemical systems uniquely challenging, since the simulation scales cannot be feasibly addressed using one atomistic-scale methodology.

A team of scientists at The University of Chicago and Argonne National Laboratory, led by Gregory A. Voth, are working to overcome these challenges. The researchers are combining a powerful multiscale simulation methodology with the leadership-computing resources provided by the Argonne Leadership Computing Facility (ALCF) through the U.S. Department of Energy’s Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program. The methodology being developed will address a variety of questions concerning the poorly understood ion-conduction mechanisms in both fuel cell membranes and at battery interfaces. It will form the first step in a potential feedback loop with experimental efforts.

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Continue reading: https://www.alcf.anl.gov/articles/conducting-multiscale-modeling-energy-storage-materials-fuel-cells-batteries